Modeling o f vibratio nal spectr a for prim ary alcohols: DFTc alculatio ns

According to imp ortance of m olecular mo deling, we have tried to modeling vibrational s pectra of pri mary alcohols.For doing this work, first g eometries of the molecules were optimized w ith LSDA ,HF , B۳LYP methods in combination of ۶-۳۱۱G (d,p) basis set.In order to obtain relationship between th eoretical & experimental stretching frequency of O-H bond in primary alcohols , we have calc ulated vibra tional spectra of these compounds

کلیدواژه ها:

vibrational spect ra ، DFT ، pri mary alcohols ، modeling